REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qmo_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXLFISATN TNAGKTTCAR LLAQYCNACG VKTILLKPIE TGVNDAINHS DATA SEQUENCE SDAHLFLQDN RLLDRSLTLK DISFYRYHKV SAPLIAQQEE DPNAPIDTDN DATA SEQUENCE LTQRLHNFTK TYDLVIVEGA GGLCVPITLE ENXLDFALKL KAKXLLISHD DATA SEQUENCE NLGLINDCLL NDFLLKSHQL DYKIAINLKG NNTAFHSISL PYIELFNTRS DATA SEQUENCE NNPIVIFQQS LKVLXSFALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.596 174.900 -0.507 0.000 0.946 -1 G CA 0.000 44.701 45.100 -0.665 0.000 0.502 3 F N 5.459 125.410 119.950 0.002 0.000 2.429 3 F HA 0.650 5.176 4.527 -0.001 0.000 0.348 3 F C 0.071 175.898 175.800 0.044 0.000 1.109 3 F CA 0.143 58.137 58.000 -0.010 0.000 1.232 3 F CB 0.711 39.685 39.000 -0.042 0.000 1.157 3 F HN 0.342 nan 8.300 nan 0.000 0.564 4 I N 4.706 125.211 120.570 -0.108 0.000 2.418 4 I HA 0.318 4.487 4.170 -0.002 0.000 0.287 4 I C -0.555 175.600 176.117 0.062 0.000 1.008 4 I CA -0.231 61.089 61.300 0.034 0.000 1.104 4 I CB 1.626 39.617 38.000 -0.015 0.000 1.264 4 I HN 0.497 nan 8.210 nan 0.000 0.438 5 S N 3.527 119.340 115.700 0.189 0.000 2.745 5 S HA 0.922 5.391 4.470 -0.002 0.000 0.306 5 S C -0.680 173.980 174.600 0.100 0.000 1.137 5 S CA -0.703 57.605 58.200 0.180 0.000 0.900 5 S CB 2.316 65.672 63.200 0.259 0.000 1.176 5 S HN 0.717 nan 8.310 nan 0.000 0.520 6 A N 0.384 123.254 122.820 0.083 0.000 2.498 6 A HA 0.665 4.984 4.320 -0.002 0.000 0.298 6 A C 0.902 178.522 177.584 0.060 0.000 1.075 6 A CA -0.160 51.910 52.037 0.055 0.000 0.714 6 A CB 0.622 19.645 19.000 0.038 0.000 1.299 6 A HN 0.851 nan 8.150 nan 0.000 0.407 7 T N -0.846 113.744 114.554 0.059 0.000 2.821 7 T HA 0.039 4.388 4.350 -0.002 0.000 0.267 7 T C 0.595 175.348 174.700 0.088 0.000 1.046 7 T CA 1.705 63.848 62.100 0.071 0.000 1.139 7 T CB -0.537 68.373 68.868 0.070 0.000 0.871 7 T HN 0.693 nan 8.240 nan 0.000 0.454 8 N N -1.114 117.644 118.700 0.095 0.000 2.927 8 N HA 0.402 5.141 4.740 -0.002 0.000 0.248 8 N C 0.089 175.623 175.510 0.040 0.000 1.443 8 N CA -0.529 52.561 53.050 0.068 0.000 0.870 8 N CB 0.783 39.313 38.487 0.073 0.000 1.444 8 N HN -0.179 nan 8.380 nan 0.000 0.519 9 T N -0.481 114.081 114.554 0.013 0.000 3.035 9 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 9 T C 0.981 175.675 174.700 -0.009 0.000 1.109 9 T CA 0.942 63.043 62.100 0.002 0.000 1.119 9 T CB -0.491 68.375 68.868 -0.005 0.000 0.900 9 T HN 0.623 nan 8.240 nan 0.000 0.503 10 N N 0.982 119.672 118.700 -0.017 0.000 2.313 10 N HA 0.284 5.023 4.740 -0.002 0.000 0.207 10 N C 1.168 176.685 175.510 0.012 0.000 1.141 10 N CA 0.202 53.237 53.050 -0.025 0.000 0.830 10 N CB -0.111 38.332 38.487 -0.073 0.000 1.008 10 N HN 0.288 nan 8.380 nan 0.000 0.481 11 A N 0.142 122.980 122.820 0.030 0.000 2.081 11 A HA 0.433 4.752 4.320 -0.002 0.000 0.214 11 A C 1.593 179.166 177.584 -0.020 0.000 1.158 11 A CA 0.591 52.654 52.037 0.043 0.000 0.724 11 A CB -0.707 18.320 19.000 0.046 0.000 0.826 11 A HN 0.591 nan 8.150 nan 0.000 0.463 12 G N 0.524 109.302 108.800 -0.036 0.000 2.182 12 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.248 12 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.248 12 G C 0.772 175.610 174.900 -0.103 0.000 1.042 12 G CA 0.871 45.931 45.100 -0.066 0.000 0.775 12 G HN 0.879 nan 8.290 nan 0.000 0.501 13 K N -1.233 119.120 120.400 -0.078 0.000 2.103 13 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 13 K C 2.086 178.647 176.600 -0.065 0.000 1.048 13 K CA 1.977 58.211 56.287 -0.089 0.000 0.930 13 K CB -0.548 31.929 32.500 -0.038 0.000 0.716 13 K HN 0.248 nan 8.250 nan 0.000 0.444 14 T N 0.662 115.198 114.554 -0.031 0.000 2.746 14 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 14 T C 1.978 176.707 174.700 0.049 0.000 1.039 14 T CA 1.950 64.072 62.100 0.037 0.000 1.142 14 T CB -0.500 68.331 68.868 -0.061 0.000 0.866 14 T HN 0.493 nan 8.240 nan 0.000 0.444 15 T N 0.412 114.949 114.554 -0.030 0.000 2.833 15 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 15 T C 2.199 176.834 174.700 -0.108 0.000 1.054 15 T CA 1.261 63.339 62.100 -0.037 0.000 1.135 15 T CB -0.739 68.100 68.868 -0.049 0.000 0.869 15 T HN 0.487 nan 8.240 nan 0.000 0.466 16 C N 1.308 120.442 119.300 -0.277 0.000 2.453 16 C HA 0.238 4.697 4.460 -0.002 0.000 0.277 16 C C 3.173 178.029 174.990 -0.223 0.000 1.262 16 C CA 0.406 59.046 59.018 -0.630 0.000 1.718 16 C CB -1.445 25.625 27.740 -1.117 0.000 2.031 16 C HN 0.700 nan 8.230 nan 0.000 0.480 17 A N 0.862 123.625 122.820 -0.096 0.000 1.908 17 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 17 A C 2.214 179.787 177.584 -0.019 0.000 1.181 17 A CA 1.690 53.717 52.037 -0.018 0.000 0.627 17 A CB -0.544 18.475 19.000 0.032 0.000 0.818 17 A HN 0.685 nan 8.150 nan 0.000 0.445 18 R N -0.773 119.750 120.500 0.039 0.000 2.075 18 R HA 0.000 4.339 4.340 -0.002 0.000 0.232 18 R C 2.093 178.434 176.300 0.069 0.000 1.126 18 R CA 1.358 57.483 56.100 0.041 0.000 0.963 18 R CB -0.496 29.865 30.300 0.101 0.000 0.858 18 R HN 0.505 nan 8.270 nan 0.000 0.435 19 L N 0.373 121.663 121.223 0.112 0.000 2.046 19 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 19 L C 2.372 179.378 176.870 0.227 0.000 1.077 19 L CA 0.734 55.686 54.840 0.188 0.000 0.747 19 L CB -0.381 41.849 42.059 0.286 0.000 0.896 19 L HN 0.181 nan 8.230 nan 0.000 0.432 20 L N -0.003 121.384 121.223 0.273 0.000 2.056 20 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 20 L C 2.587 179.553 176.870 0.160 0.000 1.078 20 L CA 1.997 56.973 54.840 0.227 0.000 0.749 20 L CB -0.715 41.496 42.059 0.254 0.000 0.901 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 A N -1.047 121.816 122.820 0.072 0.000 1.933 21 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 21 A C 2.312 179.926 177.584 0.049 0.000 1.175 21 A CA 1.680 53.726 52.037 0.016 0.000 0.628 21 A CB -0.699 18.243 19.000 -0.095 0.000 0.814 21 A HN 0.676 nan 8.150 nan 0.000 0.444 22 Q N -1.746 118.098 119.800 0.073 0.000 2.084 22 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 22 Q C 1.953 178.012 176.000 0.097 0.000 0.978 22 Q CA 2.106 57.954 55.803 0.075 0.000 0.844 22 Q CB -0.372 28.418 28.738 0.086 0.000 0.898 22 Q HN 0.764 nan 8.270 nan 0.000 0.426 23 Y N 0.298 120.609 120.300 0.019 0.000 2.145 23 Y HA -0.270 4.280 4.550 0.002 0.000 0.286 23 Y C 2.323 178.225 175.900 0.003 0.000 1.145 23 Y CA 1.728 59.833 58.100 0.008 0.000 1.148 23 Y CB -0.573 37.887 38.460 -0.001 0.000 0.981 23 Y HN 0.282 nan 8.280 nan 0.000 0.507 24 C N 1.000 120.375 119.300 0.126 0.000 2.413 24 C HA -0.216 4.243 4.460 -0.002 0.000 0.277 24 C C 2.586 177.549 174.990 -0.044 0.000 1.228 24 C CA 1.445 60.481 59.018 0.029 0.000 1.731 24 C CB -1.353 26.436 27.740 0.083 0.000 2.042 24 C HN 0.644 nan 8.230 nan 0.000 0.468 25 N N 1.149 119.843 118.700 -0.011 0.000 2.094 25 N HA -0.139 4.600 4.740 -0.002 0.000 0.191 25 N C 1.806 177.284 175.510 -0.054 0.000 1.023 25 N CA 1.857 54.899 53.050 -0.015 0.000 0.857 25 N CB -0.503 37.989 38.487 0.010 0.000 1.013 25 N HN 0.576 nan 8.380 nan 0.000 0.426 26 A N 0.088 122.854 122.820 -0.091 0.000 2.015 26 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 26 A C 2.253 179.738 177.584 -0.165 0.000 1.163 26 A CA 0.797 52.764 52.037 -0.116 0.000 0.646 26 A CB -0.464 18.462 19.000 -0.124 0.000 0.806 26 A HN 0.439 nan 8.150 nan 0.000 0.448 27 C N -0.949 118.212 119.300 -0.232 0.000 2.613 27 C HA 0.448 4.907 4.460 -0.002 0.000 0.273 27 C C 1.932 176.854 174.990 -0.113 0.000 1.304 27 C CA 0.151 59.040 59.018 -0.216 0.000 1.702 27 C CB -1.267 26.285 27.740 -0.313 0.000 1.792 27 C HN 1.019 nan 8.230 nan 0.000 0.588 28 G N 0.526 109.278 108.800 -0.080 0.000 2.143 28 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.249 28 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.249 28 G C 0.039 174.925 174.900 -0.024 0.000 0.981 28 G CA 0.331 45.405 45.100 -0.044 0.000 0.665 28 G HN 0.422 nan 8.290 nan 0.000 0.528 29 V N 1.481 121.382 119.914 -0.022 0.000 2.320 29 V HA 0.326 4.445 4.120 -0.002 0.000 0.265 29 V C 0.878 176.996 176.094 0.038 0.000 1.048 29 V CA -0.502 61.805 62.300 0.012 0.000 0.865 29 V CB 1.393 33.223 31.823 0.012 0.000 1.043 29 V HN 0.365 nan 8.190 nan 0.000 0.474 30 K N 3.768 124.201 120.400 0.056 0.000 2.338 30 K HA 0.300 4.619 4.320 -0.002 0.000 0.290 30 K C -0.352 176.389 176.600 0.234 0.000 1.069 30 K CA 0.114 56.462 56.287 0.100 0.000 0.941 30 K CB 0.300 32.808 32.500 0.013 0.000 1.023 30 K HN 0.705 nan 8.250 nan 0.000 0.477 31 T N 5.183 119.866 114.554 0.215 0.000 2.848 31 T HA 0.373 4.722 4.350 -0.002 0.000 0.285 31 T C -0.639 174.018 174.700 -0.071 0.000 0.995 31 T CA -0.625 61.535 62.100 0.100 0.000 0.970 31 T CB 1.034 69.913 68.868 0.018 0.000 0.976 31 T HN 0.574 nan 8.240 nan 0.000 0.441 32 I N 3.161 123.500 120.570 -0.384 0.000 2.562 32 I HA 0.583 4.751 4.170 -0.002 0.000 0.301 32 I C -1.332 174.457 176.117 -0.548 0.000 1.003 32 I CA -1.408 59.485 61.300 -0.678 0.000 1.127 32 I CB 1.197 38.345 38.000 -1.421 0.000 1.304 32 I HN 0.517 nan 8.210 nan 0.000 0.446 33 L N 7.590 128.466 121.223 -0.579 0.000 2.305 33 L HA 0.511 4.849 4.340 -0.002 0.000 0.284 33 L C -0.973 175.574 176.870 -0.540 0.000 1.013 33 L CA -0.403 53.981 54.840 -0.759 0.000 0.819 33 L CB 1.407 42.715 42.059 -1.252 0.000 1.227 33 L HN 0.444 nan 8.230 nan 0.000 0.417 34 L N 3.486 124.498 121.223 -0.351 0.000 2.342 34 L HA 0.576 4.915 4.340 -0.002 0.000 0.271 34 L C -0.361 176.593 176.870 0.140 0.000 1.008 34 L CA -0.821 53.960 54.840 -0.097 0.000 0.818 34 L CB 2.110 44.104 42.059 -0.108 0.000 1.296 34 L HN 0.385 nan 8.230 nan 0.000 0.427 35 K N 3.397 123.867 120.400 0.116 0.000 2.753 35 K HA 0.324 4.643 4.320 -0.002 0.000 0.185 35 K C -2.101 174.504 176.600 0.009 0.000 1.071 35 K CA -1.683 54.642 56.287 0.063 0.000 0.999 35 K CB 0.893 33.340 32.500 -0.089 0.000 1.244 35 K HN 0.079 nan 8.250 nan 0.000 0.594 36 P HA -0.083 nan 4.420 nan 0.000 0.218 36 P C -0.179 177.290 177.300 0.282 0.000 1.149 36 P CA 0.929 64.222 63.100 0.322 0.000 0.817 36 P CB 0.437 32.510 31.700 0.622 0.000 0.785 37 I N -0.521 120.185 120.570 0.227 0.000 2.466 37 I HA 0.374 4.542 4.170 -0.002 0.000 0.289 37 I C -0.107 176.076 176.117 0.110 0.000 1.026 37 I CA -0.743 60.680 61.300 0.205 0.000 1.078 37 I CB 2.660 40.791 38.000 0.218 0.000 1.249 37 I HN -0.203 nan 8.210 nan 0.000 0.429 38 E N 4.285 124.525 120.200 0.067 0.000 2.292 38 E HA 0.528 4.877 4.350 -0.002 0.000 0.272 38 E C -1.088 175.564 176.600 0.088 0.000 0.881 38 E CA -0.544 55.875 56.400 0.032 0.000 0.754 38 E CB 2.084 31.750 29.700 -0.057 0.000 1.201 38 E HN 0.680 nan 8.360 nan 0.000 0.425 39 T N -0.042 114.576 114.554 0.107 0.000 2.949 39 T HA 0.645 4.993 4.350 -0.002 0.000 0.287 39 T C 0.904 175.655 174.700 0.084 0.000 1.034 39 T CA -0.117 62.071 62.100 0.146 0.000 1.018 39 T CB 1.522 70.468 68.868 0.130 0.000 1.135 39 T HN 0.848 nan 8.240 nan 0.000 0.532 40 G N -0.196 108.664 108.800 0.100 0.000 2.176 40 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.252 40 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.252 40 G C 0.065 175.006 174.900 0.069 0.000 1.024 40 G CA 0.229 45.373 45.100 0.074 0.000 0.755 40 G HN 1.817 nan 8.290 nan 0.000 0.507 41 V N -3.262 116.711 119.914 0.098 0.000 2.881 41 V HA 0.925 5.044 4.120 -0.002 0.000 0.316 41 V C -0.083 176.123 176.094 0.186 0.000 1.070 41 V CA -1.270 61.081 62.300 0.085 0.000 0.976 41 V CB 2.319 34.164 31.823 0.037 0.000 1.038 41 V HN 0.377 nan 8.190 nan 0.000 0.446 42 N N 1.222 119.978 118.700 0.094 0.000 2.653 42 N HA 0.302 5.041 4.740 -0.002 0.000 0.261 42 N C -0.218 175.280 175.510 -0.019 0.000 1.216 42 N CA -0.223 52.878 53.050 0.085 0.000 0.784 42 N CB 1.499 39.961 38.487 -0.042 0.000 1.327 42 N HN 0.780 nan 8.380 nan 0.000 0.539 43 D N 1.283 121.689 120.400 0.011 0.000 2.312 43 D HA 0.039 4.678 4.640 -0.002 0.000 0.211 43 D C 1.622 177.814 176.300 -0.180 0.000 0.964 43 D CA 0.546 54.501 54.000 -0.075 0.000 0.877 43 D CB 0.311 41.121 40.800 0.016 0.000 0.924 43 D HN 0.632 nan 8.370 nan 0.000 0.515 44 A N 0.337 123.115 122.820 -0.070 0.000 2.015 44 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 44 A C 1.843 179.398 177.584 -0.049 0.000 1.163 44 A CA 0.897 52.913 52.037 -0.034 0.000 0.646 44 A CB -0.027 18.974 19.000 0.002 0.000 0.806 44 A HN 0.133 nan 8.150 nan 0.000 0.448 45 I N -1.835 118.666 120.570 -0.114 0.000 4.312 45 I HA 0.157 4.326 4.170 -0.002 0.000 0.324 45 I C 0.111 176.172 176.117 -0.093 0.000 1.298 45 I CA 0.402 61.663 61.300 -0.066 0.000 1.231 45 I CB -0.325 37.640 38.000 -0.059 0.000 1.152 45 I HN 0.271 nan 8.210 nan 0.000 0.421 46 N N 0.967 119.519 118.700 -0.247 0.000 2.480 46 N HA 0.182 4.921 4.740 -0.002 0.000 0.289 46 N C -0.790 174.380 175.510 -0.568 0.000 1.073 46 N CA -0.136 52.770 53.050 -0.240 0.000 0.885 46 N CB 0.906 39.300 38.487 -0.155 0.000 1.421 46 N HN 0.052 nan 8.380 nan 0.000 0.503 47 H N 1.122 119.926 119.070 -0.442 0.000 2.524 47 H HA 0.333 4.888 4.556 -0.002 0.000 0.297 47 H C 0.080 175.072 175.328 -0.559 0.000 1.115 47 H CA -0.106 55.381 56.048 -0.935 0.000 1.027 47 H CB 0.580 30.046 29.762 -0.493 0.000 1.591 47 H HN 0.309 nan 8.280 nan 0.000 0.543 48 S N -0.266 115.271 115.700 -0.272 0.000 2.749 48 S HA 0.061 4.530 4.470 -0.002 0.000 0.246 48 S C 0.631 175.209 174.600 -0.038 0.000 1.023 48 S CA -0.318 57.832 58.200 -0.084 0.000 1.012 48 S CB 0.209 63.374 63.200 -0.058 0.000 0.942 48 S HN 0.560 nan 8.310 nan 0.000 0.531 49 S N 1.317 117.031 115.700 0.024 0.000 2.587 49 S HA 0.118 4.587 4.470 -0.002 0.000 0.260 49 S C 0.712 175.274 174.600 -0.064 0.000 1.353 49 S CA -0.197 58.022 58.200 0.031 0.000 0.995 49 S CB 0.352 63.629 63.200 0.129 0.000 0.912 49 S HN 0.150 nan 8.310 nan 0.000 0.568 50 D N 1.414 121.691 120.400 -0.205 0.000 2.123 50 D HA -0.067 4.572 4.640 -0.002 0.000 0.196 50 D C 2.237 178.160 176.300 -0.627 0.000 0.992 50 D CA 1.909 55.619 54.000 -0.483 0.000 0.833 50 D CB -1.025 39.417 40.800 -0.595 0.000 0.954 50 D HN 0.714 nan 8.370 nan 0.000 0.455 51 A N 0.380 122.955 122.820 -0.408 0.000 1.972 51 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 51 A C 1.844 179.308 177.584 -0.201 0.000 1.169 51 A CA 1.559 53.405 52.037 -0.318 0.000 0.635 51 A CB -0.880 17.936 19.000 -0.307 0.000 0.810 51 A HN 0.302 nan 8.150 nan 0.000 0.446 52 H N -0.201 118.801 119.070 -0.115 0.000 2.353 52 H HA 0.004 4.558 4.556 -0.002 0.000 0.300 52 H C 1.916 177.242 175.328 -0.003 0.000 1.090 52 H CA 1.756 57.784 56.048 -0.033 0.000 1.327 52 H CB -0.179 29.579 29.762 -0.005 0.000 1.383 52 H HN 0.393 nan 8.280 nan 0.000 0.508 53 L N -0.710 120.563 121.223 0.084 0.000 2.046 53 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 53 L C 1.896 178.889 176.870 0.204 0.000 1.077 53 L CA 0.712 55.610 54.840 0.097 0.000 0.747 53 L CB -0.415 41.669 42.059 0.041 0.000 0.896 53 L HN 0.237 nan 8.230 nan 0.000 0.432 54 F N 0.127 120.053 119.950 -0.041 0.000 2.095 54 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 54 F C 2.418 178.168 175.800 -0.082 0.000 1.104 54 F CA 1.182 59.133 58.000 -0.081 0.000 1.232 54 F CB -1.137 37.788 39.000 -0.126 0.000 0.987 54 F HN 0.020 nan 8.300 nan 0.000 0.475 55 L N 0.480 121.772 121.223 0.116 0.000 2.042 55 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 55 L C 2.533 179.431 176.870 0.045 0.000 1.076 55 L CA 1.968 56.828 54.840 0.033 0.000 0.749 55 L CB -1.145 40.910 42.059 -0.007 0.000 0.893 55 L HN 0.318 nan 8.230 nan 0.000 0.432 56 Q N -0.911 118.932 119.800 0.072 0.000 2.061 56 Q HA -0.262 4.077 4.340 -0.002 0.000 0.204 56 Q C 1.706 177.733 176.000 0.045 0.000 0.984 56 Q CA 2.294 58.134 55.803 0.060 0.000 0.846 56 Q CB -0.157 28.623 28.738 0.069 0.000 0.902 56 Q HN 0.563 nan 8.270 nan 0.000 0.421 57 D N 0.276 120.706 120.400 0.049 0.000 2.117 57 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 57 D C 1.640 177.941 176.300 0.002 0.000 0.982 57 D CA 0.974 54.988 54.000 0.024 0.000 0.828 57 D CB -0.436 40.372 40.800 0.013 0.000 0.967 57 D HN 0.328 nan 8.370 nan 0.000 0.464 58 N N 0.789 119.478 118.700 -0.018 0.000 2.223 58 N HA -0.091 4.648 4.740 -0.002 0.000 0.185 58 N C 1.594 177.115 175.510 0.019 0.000 1.016 58 N CA 0.494 53.523 53.050 -0.034 0.000 0.863 58 N CB -0.148 38.282 38.487 -0.095 0.000 0.983 58 N HN 0.251 nan 8.380 nan 0.000 0.429 59 R N 0.531 121.046 120.500 0.025 0.000 2.285 59 R HA 0.105 4.444 4.340 -0.002 0.000 0.213 59 R C 1.669 177.992 176.300 0.039 0.000 1.068 59 R CA 0.246 56.369 56.100 0.038 0.000 1.004 59 R CB -0.161 30.160 30.300 0.035 0.000 0.873 59 R HN 0.254 nan 8.270 nan 0.000 0.467 60 L N 0.173 121.417 121.223 0.035 0.000 2.465 60 L HA -0.088 4.250 4.340 -0.002 0.000 0.224 60 L C 1.748 178.643 176.870 0.042 0.000 1.145 60 L CA 0.847 55.706 54.840 0.033 0.000 0.834 60 L CB -0.103 41.972 42.059 0.027 0.000 0.944 60 L HN 0.224 nan 8.230 nan 0.000 0.451 61 L N -1.672 119.589 121.223 0.063 0.000 2.609 61 L HA 0.252 4.591 4.340 -0.002 0.000 0.230 61 L C -0.102 176.825 176.870 0.096 0.000 1.064 61 L CA 0.138 55.032 54.840 0.090 0.000 0.873 61 L CB 0.602 42.761 42.059 0.167 0.000 1.139 61 L HN 0.072 nan 8.230 nan 0.000 0.490 62 D N -0.604 119.856 120.400 0.098 0.000 2.419 62 D HA 0.120 4.759 4.640 -0.002 0.000 0.219 62 D C 0.641 176.987 176.300 0.077 0.000 1.349 62 D CA -0.286 53.773 54.000 0.099 0.000 0.964 62 D CB 1.055 41.953 40.800 0.163 0.000 1.463 62 D HN -0.208 nan 8.370 nan 0.000 0.573 63 R N 1.276 121.810 120.500 0.056 0.000 2.193 63 R HA -0.052 4.287 4.340 -0.002 0.000 0.229 63 R C 1.659 177.988 176.300 0.048 0.000 1.110 63 R CA 1.095 57.222 56.100 0.045 0.000 0.988 63 R CB -0.559 29.762 30.300 0.034 0.000 0.871 63 R HN 0.468 nan 8.270 nan 0.000 0.458 64 S N 0.157 115.892 115.700 0.058 0.000 2.562 64 S HA 0.064 4.533 4.470 -0.002 0.000 0.221 64 S C 1.081 175.722 174.600 0.068 0.000 0.975 64 S CA -0.178 58.056 58.200 0.057 0.000 0.918 64 S CB -0.232 63.004 63.200 0.059 0.000 0.772 64 S HN 0.098 nan 8.310 nan 0.000 0.531 65 L N 2.826 124.096 121.223 0.079 0.000 2.461 65 L HA 0.310 4.649 4.340 -0.002 0.000 0.272 65 L C 0.907 177.806 176.870 0.048 0.000 1.197 65 L CA 0.034 54.923 54.840 0.081 0.000 0.836 65 L CB 0.699 42.802 42.059 0.074 0.000 1.105 65 L HN 0.393 nan 8.230 nan 0.000 0.477 66 T N -0.860 113.718 114.554 0.040 0.000 2.888 66 T HA 0.321 4.670 4.350 -0.002 0.000 0.288 66 T C 0.555 175.232 174.700 -0.037 0.000 1.063 66 T CA -0.892 61.214 62.100 0.009 0.000 1.010 66 T CB 1.319 70.197 68.868 0.018 0.000 1.214 66 T HN 0.374 nan 8.240 nan 0.000 0.533 67 L N 1.138 122.311 121.223 -0.083 0.000 2.042 67 L HA 0.028 4.367 4.340 -0.002 0.000 0.210 67 L C 2.687 179.441 176.870 -0.194 0.000 1.076 67 L CA 2.117 56.847 54.840 -0.183 0.000 0.749 67 L CB -0.729 41.176 42.059 -0.257 0.000 0.893 67 L HN 0.910 nan 8.230 nan 0.000 0.432 68 K N -1.910 118.418 120.400 -0.121 0.000 2.442 68 K HA -0.126 4.193 4.320 -0.002 0.000 0.198 68 K C 1.094 177.679 176.600 -0.026 0.000 1.042 68 K CA 1.381 57.606 56.287 -0.103 0.000 0.958 68 K CB -0.395 32.090 32.500 -0.026 0.000 0.766 68 K HN 0.309 nan 8.250 nan 0.000 0.474 69 D N 1.466 121.881 120.400 0.025 0.000 2.317 69 D HA -0.029 4.610 4.640 -0.002 0.000 0.211 69 D C 1.770 178.191 176.300 0.202 0.000 0.966 69 D CA 1.047 55.177 54.000 0.217 0.000 0.876 69 D CB 0.209 41.150 40.800 0.234 0.000 0.927 69 D HN 0.626 nan 8.370 nan 0.000 0.519 70 I N -3.917 116.519 120.570 -0.223 0.000 4.338 70 I HA 0.280 4.449 4.170 -0.002 0.000 0.329 70 I C 0.071 175.762 176.117 -0.709 0.000 1.378 70 I CA -0.261 60.840 61.300 -0.333 0.000 1.170 70 I CB 1.058 38.931 38.000 -0.210 0.000 1.206 70 I HN -0.263 nan 8.210 nan 0.000 0.432 71 S N -0.171 114.875 115.700 -1.090 0.000 2.603 71 S HA 0.599 5.068 4.470 -0.002 0.000 0.274 71 S C -0.594 173.435 174.600 -0.953 0.000 1.168 71 S CA -0.442 57.219 58.200 -0.899 0.000 0.963 71 S CB 1.051 63.987 63.200 -0.440 0.000 1.078 71 S HN 0.233 nan 8.310 nan 0.000 0.477 72 F N 2.434 122.329 119.950 -0.092 0.000 2.711 72 F HA 0.488 5.013 4.527 -0.002 0.000 0.296 72 F C -0.293 175.161 175.800 -0.577 0.000 1.096 72 F CA -0.333 57.494 58.000 -0.289 0.000 1.280 72 F CB 0.380 39.229 39.000 -0.251 0.000 1.060 72 F HN 0.481 nan 8.300 nan 0.000 0.608 73 Y N 1.102 121.384 120.300 -0.029 0.000 2.349 73 Y HA 0.600 5.149 4.550 -0.002 0.000 0.324 73 Y C -0.354 175.251 175.900 -0.491 0.000 1.005 73 Y CA -1.286 56.678 58.100 -0.227 0.000 1.240 73 Y CB 1.245 39.700 38.460 -0.008 0.000 1.117 73 Y HN -0.261 nan 8.280 nan 0.000 0.463 74 R N 3.092 123.198 120.500 -0.657 0.000 2.532 74 R HA 0.606 4.945 4.340 -0.002 0.000 0.297 74 R C -1.841 173.987 176.300 -0.787 0.000 0.984 74 R CA -1.024 54.743 56.100 -0.555 0.000 0.884 74 R CB 1.991 32.104 30.300 -0.312 0.000 1.182 74 R HN 0.505 nan 8.270 nan 0.000 0.442 75 Y N 0.616 120.867 120.300 -0.082 0.000 2.499 75 Y HA 0.291 4.840 4.550 -0.002 0.000 0.347 75 Y C 1.202 177.050 175.900 -0.087 0.000 0.987 75 Y CA -1.027 56.994 58.100 -0.132 0.000 1.044 75 Y CB 1.240 39.672 38.460 -0.046 0.000 1.245 75 Y HN 0.533 nan 8.280 nan 0.000 0.461 76 H N 0.179 119.340 119.070 0.153 0.000 2.395 76 H HA -0.022 4.533 4.556 -0.002 0.000 0.299 76 H C 0.572 175.945 175.328 0.075 0.000 1.070 76 H CA 0.703 56.798 56.048 0.080 0.000 1.356 76 H CB 0.241 30.037 29.762 0.056 0.000 1.401 76 H HN 0.470 nan 8.280 nan 0.000 0.524 77 K N 1.721 122.247 120.400 0.210 0.000 2.436 77 K HA 0.027 4.346 4.320 -0.002 0.000 0.275 77 K C 1.370 178.020 176.600 0.084 0.000 0.999 77 K CA 0.107 56.461 56.287 0.111 0.000 0.980 77 K CB 0.967 33.501 32.500 0.056 0.000 0.919 77 K HN 0.031 nan 8.250 nan 0.000 0.484 78 V N -0.004 119.940 119.914 0.051 0.000 3.380 78 V HA 0.014 4.133 4.120 -0.002 0.000 0.268 78 V C 0.601 176.708 176.094 0.022 0.000 1.168 78 V CA 0.248 62.571 62.300 0.037 0.000 1.156 78 V CB 0.051 31.888 31.823 0.023 0.000 0.785 78 V HN 0.500 nan 8.190 nan 0.000 0.487 79 S N 1.116 116.821 115.700 0.008 0.000 2.589 79 S HA 0.621 5.090 4.470 -0.002 0.000 0.265 79 S C 0.848 175.435 174.600 -0.020 0.000 1.342 79 S CA 0.030 58.222 58.200 -0.012 0.000 1.005 79 S CB 0.784 63.965 63.200 -0.031 0.000 0.909 79 S HN 1.083 nan 8.310 nan 0.000 0.555 80 A N 2.352 125.157 122.820 -0.026 0.000 2.613 80 A HA 0.120 4.439 4.320 -0.002 0.000 0.230 80 A C -1.376 176.166 177.584 -0.071 0.000 1.051 80 A CA -0.585 51.434 52.037 -0.029 0.000 0.754 80 A CB -0.654 18.328 19.000 -0.030 0.000 0.979 80 A HN 0.571 nan 8.150 nan 0.000 0.510 81 P HA -0.169 nan 4.420 nan 0.000 0.216 81 P C 1.631 178.779 177.300 -0.252 0.000 1.150 81 P CA 1.017 64.039 63.100 -0.130 0.000 0.837 81 P CB 0.007 31.698 31.700 -0.015 0.000 0.786 82 L N -0.790 120.336 121.223 -0.162 0.000 2.012 82 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 82 L C 2.025 178.784 176.870 -0.185 0.000 1.073 82 L CA 2.102 56.844 54.840 -0.164 0.000 0.748 82 L CB -1.254 40.742 42.059 -0.104 0.000 0.891 82 L HN -0.140 nan 8.230 nan 0.000 0.431 83 I N 0.099 120.577 120.570 -0.152 0.000 2.252 83 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 83 I C 2.720 178.725 176.117 -0.186 0.000 1.102 83 I CA 1.376 62.597 61.300 -0.131 0.000 1.385 83 I CB -2.066 35.883 38.000 -0.085 0.000 1.064 83 I HN 0.374 nan 8.210 nan 0.000 0.414 84 A N 0.391 123.050 122.820 -0.268 0.000 1.902 84 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 84 A C 2.342 179.600 177.584 -0.543 0.000 1.181 84 A CA 1.747 53.572 52.037 -0.352 0.000 0.623 84 A CB -0.706 18.046 19.000 -0.413 0.000 0.818 84 A HN 0.494 nan 8.150 nan 0.000 0.443 85 Q N -0.184 119.150 119.800 -0.775 0.000 2.020 85 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 85 Q C 2.149 178.034 176.000 -0.192 0.000 0.982 85 Q CA 2.210 57.685 55.803 -0.545 0.000 0.838 85 Q CB -0.378 28.115 28.738 -0.408 0.000 0.899 85 Q HN 0.798 nan 8.270 nan 0.000 0.423 86 Q N -0.113 119.587 119.800 -0.167 0.000 2.135 86 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 86 Q C 1.972 177.938 176.000 -0.057 0.000 0.981 86 Q CA 1.633 57.384 55.803 -0.085 0.000 0.856 86 Q CB 0.041 28.733 28.738 -0.077 0.000 0.902 86 Q HN 0.516 nan 8.270 nan 0.000 0.425 87 E N 0.239 120.397 120.200 -0.069 0.000 2.086 87 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 87 E C 1.694 178.297 176.600 0.004 0.000 0.975 87 E CA 0.722 57.105 56.400 -0.028 0.000 0.813 87 E CB 0.174 29.858 29.700 -0.027 0.000 0.768 87 E HN 0.377 nan 8.360 nan 0.000 0.457 88 E N 0.302 120.509 120.200 0.012 0.000 2.190 88 E HA -0.033 4.315 4.350 -0.002 0.000 0.191 88 E C -0.027 176.626 176.600 0.090 0.000 0.978 88 E CA 0.536 56.982 56.400 0.076 0.000 0.839 88 E CB 0.391 30.175 29.700 0.140 0.000 0.787 88 E HN 0.003 nan 8.360 nan 0.000 0.473 89 D N -0.387 120.067 120.400 0.090 0.000 2.849 89 D HA 0.074 4.713 4.640 -0.002 0.000 0.314 89 D C -1.986 174.353 176.300 0.065 0.000 1.210 89 D CA -1.279 52.786 54.000 0.108 0.000 0.756 89 D CB 1.020 41.947 40.800 0.211 0.000 1.222 89 D HN -0.059 nan 8.370 nan 0.000 0.521 90 P HA -0.129 nan 4.420 nan 0.000 0.219 90 P C 0.400 177.713 177.300 0.021 0.000 1.146 90 P CA 1.003 64.113 63.100 0.016 0.000 0.808 90 P CB 0.324 32.031 31.700 0.010 0.000 0.779 91 N N -0.518 118.202 118.700 0.034 0.000 2.322 91 N HA 0.212 4.951 4.740 -0.002 0.000 0.194 91 N C 0.298 175.837 175.510 0.048 0.000 1.126 91 N CA -0.093 52.977 53.050 0.034 0.000 0.845 91 N CB 0.176 38.681 38.487 0.031 0.000 0.976 91 N HN 0.058 nan 8.380 nan 0.000 0.475 92 A N 1.649 124.511 122.820 0.069 0.000 3.030 92 A HA 0.319 4.638 4.320 -0.002 0.000 0.335 92 A C -2.498 175.149 177.584 0.105 0.000 1.089 92 A CA -1.308 50.793 52.037 0.107 0.000 0.807 92 A CB 0.328 19.419 19.000 0.151 0.000 1.099 92 A HN -0.056 nan 8.150 nan 0.000 0.474 93 P HA 0.125 nan 4.420 nan 0.000 0.268 93 P C -0.021 177.228 177.300 -0.085 0.000 1.208 93 P CA 0.249 63.333 63.100 -0.027 0.000 0.777 93 P CB 0.672 32.349 31.700 -0.038 0.000 0.875 94 I N 1.873 122.283 120.570 -0.266 0.000 2.598 94 I HA -0.013 4.156 4.170 -0.002 0.000 0.284 94 I C 0.993 176.889 176.117 -0.369 0.000 1.140 94 I CA 0.560 61.467 61.300 -0.654 0.000 1.420 94 I CB -0.084 37.491 38.000 -0.709 0.000 1.387 94 I HN 0.255 nan 8.210 nan 0.000 0.553 95 D N 5.428 125.682 120.400 -0.243 0.000 2.454 95 D HA 0.096 4.735 4.640 -0.002 0.000 0.225 95 D C 1.144 177.405 176.300 -0.064 0.000 1.081 95 D CA -0.475 53.488 54.000 -0.062 0.000 0.864 95 D CB 1.195 42.034 40.800 0.065 0.000 1.040 95 D HN 0.652 nan 8.370 nan 0.000 0.517 96 T N 0.327 114.808 114.554 -0.122 0.000 2.995 96 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 96 T C 1.096 175.835 174.700 0.065 0.000 1.091 96 T CA 0.594 62.627 62.100 -0.112 0.000 1.128 96 T CB 0.164 68.942 68.868 -0.150 0.000 0.891 96 T HN 0.177 nan 8.240 nan 0.000 0.492 97 D N 1.917 122.346 120.400 0.047 0.000 2.097 97 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 97 D C 2.120 178.460 176.300 0.066 0.000 0.984 97 D CA 1.352 55.390 54.000 0.065 0.000 0.826 97 D CB -0.545 40.277 40.800 0.037 0.000 0.973 97 D HN 0.515 nan 8.370 nan 0.000 0.460 98 N N 0.777 119.506 118.700 0.049 0.000 2.084 98 N HA -0.132 4.606 4.740 -0.002 0.000 0.190 98 N C 1.939 177.457 175.510 0.014 0.000 1.030 98 N CA 0.949 54.012 53.050 0.023 0.000 0.849 98 N CB -0.414 38.096 38.487 0.039 0.000 1.012 98 N HN 0.113 nan 8.380 nan 0.000 0.423 99 L N -0.403 120.871 121.223 0.085 0.000 2.046 99 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 99 L C 2.183 179.201 176.870 0.247 0.000 1.077 99 L CA 1.418 56.347 54.840 0.150 0.000 0.747 99 L CB -0.842 41.386 42.059 0.281 0.000 0.896 99 L HN 0.287 nan 8.230 nan 0.000 0.432 100 T N -1.191 113.541 114.554 0.297 0.000 2.746 100 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 100 T C 1.937 176.786 174.700 0.249 0.000 1.039 100 T CA 1.054 63.348 62.100 0.323 0.000 1.142 100 T CB -0.091 68.946 68.868 0.280 0.000 0.866 100 T HN 0.273 nan 8.240 nan 0.000 0.444 101 Q N 0.943 120.819 119.800 0.126 0.000 2.079 101 Q HA 0.035 4.374 4.340 -0.002 0.000 0.200 101 Q C 2.547 178.568 176.000 0.035 0.000 0.974 101 Q CA 1.301 57.145 55.803 0.068 0.000 0.840 101 Q CB -0.317 28.428 28.738 0.011 0.000 0.898 101 Q HN 0.531 nan 8.270 nan 0.000 0.430 102 R N 0.131 120.606 120.500 -0.041 0.000 2.075 102 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 102 R C 2.510 178.839 176.300 0.047 0.000 1.126 102 R CA 0.857 56.876 56.100 -0.136 0.000 0.963 102 R CB -0.357 29.648 30.300 -0.491 0.000 0.858 102 R HN 0.225 nan 8.270 nan 0.000 0.435 103 L N -0.331 120.988 121.223 0.159 0.000 2.056 103 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 103 L C 2.393 179.364 176.870 0.168 0.000 1.078 103 L CA 1.181 56.172 54.840 0.252 0.000 0.749 103 L CB -0.639 41.521 42.059 0.168 0.000 0.901 103 L HN 0.305 nan 8.230 nan 0.000 0.433 104 H N -0.575 118.574 119.070 0.131 0.000 2.524 104 H HA -0.080 4.475 4.556 -0.002 0.000 0.282 104 H C 1.905 177.270 175.328 0.063 0.000 1.016 104 H CA 0.922 57.026 56.048 0.094 0.000 1.270 104 H CB 0.045 29.841 29.762 0.056 0.000 1.394 104 H HN 0.344 nan 8.280 nan 0.000 0.568 105 N N 0.331 119.089 118.700 0.097 0.000 2.223 105 N HA -0.139 4.600 4.740 -0.002 0.000 0.185 105 N C 1.271 176.761 175.510 -0.032 0.000 1.016 105 N CA 0.641 53.671 53.050 -0.034 0.000 0.863 105 N CB -0.253 38.124 38.487 -0.183 0.000 0.983 105 N HN 0.045 nan 8.380 nan 0.000 0.429 106 F N 0.072 120.086 119.950 0.106 0.000 2.546 106 F HA -0.025 4.500 4.527 -0.002 0.000 0.298 106 F C 2.368 178.281 175.800 0.189 0.000 1.120 106 F CA 1.182 59.277 58.000 0.157 0.000 1.456 106 F CB -0.792 38.254 39.000 0.077 0.000 1.088 106 F HN 0.148 nan 8.300 nan 0.000 0.572 107 T N -2.955 111.761 114.554 0.270 0.000 3.072 107 T HA -0.114 4.234 4.350 -0.002 0.000 0.266 107 T C 1.787 176.574 174.700 0.145 0.000 1.127 107 T CA 0.738 62.956 62.100 0.196 0.000 1.107 107 T CB -0.305 68.654 68.868 0.152 0.000 0.910 107 T HN 0.243 nan 8.240 nan 0.000 0.513 108 K N 1.214 121.689 120.400 0.125 0.000 2.097 108 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 108 K C 2.297 178.928 176.600 0.051 0.000 1.050 108 K CA 1.771 58.098 56.287 0.066 0.000 0.938 108 K CB -0.137 32.383 32.500 0.034 0.000 0.718 108 K HN 0.639 nan 8.250 nan 0.000 0.442 109 T N -2.882 111.730 114.554 0.097 0.000 3.010 109 T HA 0.147 4.496 4.350 -0.002 0.000 0.257 109 T C -0.039 174.458 174.700 -0.339 0.000 1.020 109 T CA -0.326 61.736 62.100 -0.064 0.000 0.938 109 T CB 0.043 68.897 68.868 -0.023 0.000 1.049 109 T HN -0.076 nan 8.240 nan 0.000 0.522 110 Y N 1.090 121.449 120.300 0.099 0.000 2.462 110 Y HA 0.454 5.002 4.550 -0.002 0.000 0.346 110 Y C 0.418 176.355 175.900 0.061 0.000 0.976 110 Y CA -1.419 56.723 58.100 0.070 0.000 1.044 110 Y CB 1.785 40.282 38.460 0.062 0.000 1.230 110 Y HN -0.138 nan 8.280 nan 0.000 0.455 111 D N 1.297 121.797 120.400 0.168 0.000 2.183 111 D HA -0.039 4.600 4.640 -0.002 0.000 0.203 111 D C -0.214 176.202 176.300 0.194 0.000 0.969 111 D CA 1.376 55.468 54.000 0.154 0.000 0.842 111 D CB 0.511 41.380 40.800 0.115 0.000 0.957 111 D HN 0.207 nan 8.370 nan 0.000 0.484 112 L N 0.325 121.656 121.223 0.179 0.000 2.464 112 L HA 0.335 4.674 4.340 -0.002 0.000 0.266 112 L C -1.467 175.439 176.870 0.059 0.000 0.965 112 L CA -0.784 54.131 54.840 0.126 0.000 0.833 112 L CB 2.526 44.632 42.059 0.079 0.000 1.296 112 L HN -0.358 nan 8.230 nan 0.000 0.405 113 V N 6.445 126.368 119.914 0.015 0.000 2.334 113 V HA 0.473 4.592 4.120 -0.002 0.000 0.281 113 V C 0.120 176.144 176.094 -0.117 0.000 1.016 113 V CA -0.354 61.890 62.300 -0.093 0.000 0.832 113 V CB 1.314 33.105 31.823 -0.054 0.000 0.999 113 V HN 0.604 nan 8.190 nan 0.000 0.439 114 I N 5.234 125.689 120.570 -0.192 0.000 2.331 114 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 114 I C -0.455 175.518 176.117 -0.240 0.000 0.998 114 I CA -0.501 60.684 61.300 -0.191 0.000 1.267 114 I CB 1.804 39.669 38.000 -0.225 0.000 1.386 114 I HN 0.278 nan 8.210 nan 0.000 0.476 115 V N 6.412 126.186 119.914 -0.233 0.000 2.326 115 V HA 0.239 4.358 4.120 -0.002 0.000 0.281 115 V C 0.030 175.807 176.094 -0.527 0.000 1.015 115 V CA -0.665 61.454 62.300 -0.301 0.000 0.823 115 V CB 1.358 33.014 31.823 -0.278 0.000 1.009 115 V HN 0.696 nan 8.190 nan 0.000 0.436 116 E N 3.386 123.425 120.200 -0.269 0.000 2.259 116 E HA 0.562 4.911 4.350 -0.002 0.000 0.281 116 E C 0.623 177.036 176.600 -0.311 0.000 1.027 116 E CA -0.191 56.069 56.400 -0.234 0.000 0.838 116 E CB 1.441 31.227 29.700 0.143 0.000 1.066 116 E HN 0.779 nan 8.360 nan 0.000 0.401 117 G N 2.390 110.971 108.800 -0.366 0.000 2.508 117 G HA2 0.560 4.519 3.960 -0.002 0.000 0.278 117 G HA3 0.560 4.519 3.960 -0.002 0.000 0.278 117 G C -0.969 173.985 174.900 0.090 0.000 1.389 117 G CA -0.063 45.055 45.100 0.030 0.000 1.050 117 G HN 0.633 nan 8.290 nan 0.000 0.522 118 A N -2.664 120.252 122.820 0.160 0.000 2.422 118 A HA 0.722 5.041 4.320 -0.002 0.000 0.302 118 A C 0.707 178.355 177.584 0.106 0.000 1.041 118 A CA 0.475 52.574 52.037 0.102 0.000 0.708 118 A CB 1.187 20.246 19.000 0.097 0.000 1.257 118 A HN 2.449 nan 8.150 nan 0.000 0.414 119 G N 0.843 109.686 108.800 0.072 0.000 2.454 119 G HA2 0.411 4.369 3.960 -0.002 0.000 0.225 119 G HA3 0.411 4.369 3.960 -0.002 0.000 0.225 119 G C 1.555 176.493 174.900 0.063 0.000 1.138 119 G CA 0.917 46.053 45.100 0.060 0.000 0.667 119 G HN 3.127 nan 8.290 nan 0.000 0.512 120 G N -1.656 107.197 108.800 0.089 0.000 2.347 120 G HA2 0.339 4.298 3.960 -0.002 0.000 0.477 120 G HA3 0.339 4.298 3.960 -0.002 0.000 0.477 120 G C 0.495 175.445 174.900 0.082 0.000 1.349 120 G CA 0.024 45.173 45.100 0.081 0.000 1.000 120 G HN 1.016 nan 8.290 nan 0.000 0.605 121 L N -0.640 120.615 121.223 0.054 0.000 2.191 121 L HA -0.026 4.313 4.340 -0.002 0.000 0.212 121 L C 2.489 179.356 176.870 -0.005 0.000 1.103 121 L CA 1.618 56.465 54.840 0.012 0.000 0.769 121 L CB -0.310 41.732 42.059 -0.029 0.000 0.908 121 L HN 0.581 nan 8.230 nan 0.000 0.438 122 C N -1.257 118.049 119.300 0.011 0.000 2.926 122 C HA 0.183 4.642 4.460 -0.002 0.000 0.272 122 C C 1.227 176.225 174.990 0.012 0.000 1.249 122 C CA -0.995 58.026 59.018 0.005 0.000 1.691 122 C CB -0.434 27.313 27.740 0.012 0.000 1.983 122 C HN 0.295 nan 8.230 nan 0.000 0.615 123 V N 1.025 120.955 119.914 0.026 0.000 2.740 123 V HA 0.329 4.448 4.120 -0.002 0.000 0.303 123 V C -2.331 173.771 176.094 0.013 0.000 1.054 123 V CA -1.342 60.971 62.300 0.021 0.000 1.106 123 V CB 0.073 31.915 31.823 0.031 0.000 0.957 123 V HN 0.124 nan 8.190 nan 0.000 0.486 124 P HA 0.327 nan 4.420 nan 0.000 0.280 124 P C 0.170 177.447 177.300 -0.039 0.000 1.244 124 P CA -0.299 62.788 63.100 -0.022 0.000 0.784 124 P CB 1.712 33.393 31.700 -0.031 0.000 0.913 125 I N 1.133 121.670 120.570 -0.055 0.000 3.194 125 I HA 0.077 4.246 4.170 -0.002 0.000 0.271 125 I C 1.516 177.557 176.117 -0.128 0.000 1.150 125 I CA 1.146 62.385 61.300 -0.102 0.000 1.440 125 I CB -1.170 36.745 38.000 -0.143 0.000 1.276 125 I HN 0.371 nan 8.210 nan 0.000 0.457 126 T N -2.074 112.418 114.554 -0.103 0.000 2.888 126 T HA 0.557 4.906 4.350 -0.002 0.000 0.288 126 T C 0.960 175.623 174.700 -0.062 0.000 1.063 126 T CA -0.582 61.463 62.100 -0.092 0.000 1.010 126 T CB 1.953 70.766 68.868 -0.091 0.000 1.214 126 T HN -0.020 nan 8.240 nan 0.000 0.533 127 L N 0.222 121.415 121.223 -0.050 0.000 2.191 127 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 127 L C 2.532 179.386 176.870 -0.026 0.000 1.103 127 L CA 1.210 56.029 54.840 -0.035 0.000 0.769 127 L CB -0.289 41.753 42.059 -0.029 0.000 0.908 127 L HN 0.707 nan 8.230 nan 0.000 0.438 128 E N -0.233 119.951 120.200 -0.027 0.000 2.340 128 E HA 0.091 4.440 4.350 -0.002 0.000 0.194 128 E C 0.088 176.679 176.600 -0.015 0.000 0.996 128 E CA 0.386 56.776 56.400 -0.017 0.000 0.869 128 E CB 0.468 30.159 29.700 -0.014 0.000 0.835 128 E HN 0.522 nan 8.360 nan 0.000 0.493 129 E N 1.554 121.738 120.200 -0.027 0.000 2.248 129 E HA 0.193 4.542 4.350 -0.002 0.000 0.267 129 E C -0.524 176.063 176.600 -0.022 0.000 0.877 129 E CA -0.699 55.689 56.400 -0.020 0.000 0.759 129 E CB 1.362 31.047 29.700 -0.026 0.000 1.182 129 E HN 0.019 nan 8.360 nan 0.000 0.418 133 D N 0.178 120.509 120.400 -0.116 0.000 2.144 133 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 133 D C 1.875 178.195 176.300 0.034 0.000 0.984 133 D CA 1.781 55.753 54.000 -0.047 0.000 0.834 133 D CB -0.108 40.688 40.800 -0.007 0.000 0.955 133 D HN 0.370 nan 8.370 nan 0.000 0.465 134 F N 2.082 121.950 119.950 -0.135 0.000 2.113 134 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 134 F C 2.229 177.933 175.800 -0.161 0.000 1.103 134 F CA 1.041 58.989 58.000 -0.087 0.000 1.248 134 F CB -0.720 38.269 39.000 -0.018 0.000 0.999 134 F HN -0.075 nan 8.300 nan 0.000 0.475 135 A N 0.729 123.208 122.820 -0.568 0.000 1.940 135 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 135 A C 2.409 179.811 177.584 -0.304 0.000 1.176 135 A CA 1.880 53.462 52.037 -0.758 0.000 0.631 135 A CB -1.186 17.185 19.000 -1.049 0.000 0.814 135 A HN 0.498 nan 8.150 nan 0.000 0.446 136 L N -0.922 120.190 121.223 -0.185 0.000 2.072 136 L HA -0.149 4.190 4.340 -0.002 0.000 0.205 136 L C 2.609 179.471 176.870 -0.013 0.000 1.079 136 L CA 1.764 56.561 54.840 -0.072 0.000 0.752 136 L CB -0.383 41.647 42.059 -0.049 0.000 0.906 136 L HN 0.461 nan 8.230 nan 0.000 0.436 137 K N 0.786 121.197 120.400 0.018 0.000 2.097 137 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 137 K C 2.060 178.714 176.600 0.089 0.000 1.049 137 K CA 1.289 57.622 56.287 0.077 0.000 0.933 137 K CB -0.069 32.525 32.500 0.156 0.000 0.717 137 K HN 0.245 nan 8.250 nan 0.000 0.442 138 L N 0.767 122.024 121.223 0.056 0.000 2.362 138 L HA -0.074 4.265 4.340 -0.002 0.000 0.219 138 L C 0.494 177.486 176.870 0.203 0.000 1.134 138 L CA 0.605 55.529 54.840 0.141 0.000 0.807 138 L CB -0.131 41.908 42.059 -0.033 0.000 0.927 138 L HN 0.207 nan 8.230 nan 0.000 0.447 139 K N -1.224 119.227 120.400 0.086 0.000 3.160 139 K HA -0.181 4.138 4.320 -0.002 0.000 0.280 139 K C 0.319 176.968 176.600 0.082 0.000 1.154 139 K CA 0.824 57.157 56.287 0.077 0.000 0.822 139 K CB -2.215 30.331 32.500 0.076 0.000 1.239 139 K HN 0.359 nan 8.250 nan 0.000 0.489 140 A N 1.109 123.965 122.820 0.059 0.000 2.332 140 A HA 0.359 4.678 4.320 -0.002 0.000 0.258 140 A C 0.790 178.414 177.584 0.067 0.000 1.087 140 A CA -0.139 51.936 52.037 0.063 0.000 0.802 140 A CB 0.533 19.581 19.000 0.082 0.000 1.042 140 A HN 0.216 nan 8.150 nan 0.000 0.489 144 L N 5.639 126.950 121.223 0.145 0.000 2.264 144 L HA 0.630 4.969 4.340 -0.002 0.000 0.289 144 L C -0.722 176.186 176.870 0.064 0.000 1.044 144 L CA -0.607 54.297 54.840 0.106 0.000 0.807 144 L CB 0.890 43.008 42.059 0.098 0.000 1.192 144 L HN 0.537 nan 8.230 nan 0.000 0.425 145 I N 3.847 124.438 120.570 0.034 0.000 2.353 145 I HA 0.262 4.431 4.170 -0.002 0.000 0.293 145 I C 0.356 176.464 176.117 -0.014 0.000 0.992 145 I CA 0.050 61.342 61.300 -0.014 0.000 1.268 145 I CB 1.391 39.347 38.000 -0.073 0.000 1.387 145 I HN 0.520 nan 8.210 nan 0.000 0.478 146 S N 5.310 120.983 115.700 -0.044 0.000 2.593 146 S HA 0.465 4.934 4.470 -0.002 0.000 0.297 146 S C -0.157 174.383 174.600 -0.099 0.000 1.112 146 S CA -0.506 57.640 58.200 -0.091 0.000 1.043 146 S CB 0.643 63.747 63.200 -0.159 0.000 1.054 146 S HN 0.721 nan 8.310 nan 0.000 0.516 147 H N 1.334 120.386 119.070 -0.029 0.000 2.639 147 H HA 0.373 4.928 4.556 -0.002 0.000 0.373 147 H C 0.289 175.593 175.328 -0.039 0.000 1.372 147 H CA 0.160 56.186 56.048 -0.037 0.000 1.448 147 H CB 0.278 30.028 29.762 -0.019 0.000 1.544 147 H HN 0.563 nan 8.280 nan 0.000 0.615 148 D N -0.531 119.913 120.400 0.074 0.000 2.538 148 D HA 0.063 4.702 4.640 -0.002 0.000 0.231 148 D C -0.648 175.769 176.300 0.195 0.000 1.229 148 D CA -0.532 53.466 54.000 -0.004 0.000 0.828 148 D CB -0.561 40.135 40.800 -0.173 0.000 1.035 148 D HN 0.424 nan 8.370 nan 0.000 0.495 149 N N 0.683 119.639 118.700 0.426 0.000 2.476 149 N HA 0.217 4.956 4.740 -0.002 0.000 0.276 149 N C -0.021 175.657 175.510 0.280 0.000 1.204 149 N CA -0.789 52.440 53.050 0.299 0.000 0.974 149 N CB 1.423 40.015 38.487 0.175 0.000 1.204 149 N HN 0.057 nan 8.380 nan 0.000 0.543 150 L N 0.744 122.069 121.223 0.171 0.000 2.640 150 L HA 0.122 4.461 4.340 -0.002 0.000 0.280 150 L C 1.269 178.232 176.870 0.156 0.000 1.229 150 L CA 1.489 56.405 54.840 0.126 0.000 0.919 150 L CB -0.740 41.362 42.059 0.073 0.000 1.168 150 L HN 0.917 nan 8.230 nan 0.000 0.496 151 G N 2.996 111.878 108.800 0.138 0.000 2.231 151 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.206 151 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.206 151 G C 0.533 175.534 174.900 0.168 0.000 0.996 151 G CA 0.285 45.474 45.100 0.149 0.000 0.645 151 G HN 1.068 nan 8.290 nan 0.000 0.498 152 L N -0.084 121.211 121.223 0.121 0.000 2.191 152 L HA 0.357 4.696 4.340 -0.002 0.000 0.212 152 L C 2.494 179.321 176.870 -0.072 0.000 1.103 152 L CA 1.885 56.628 54.840 -0.161 0.000 0.769 152 L CB -0.709 41.165 42.059 -0.308 0.000 0.908 152 L HN 0.314 nan 8.230 nan 0.000 0.438 153 I N 0.716 121.282 120.570 -0.006 0.000 2.163 153 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 153 I C 2.484 178.586 176.117 -0.025 0.000 1.085 153 I CA 1.887 63.184 61.300 -0.006 0.000 1.347 153 I CB -0.544 37.468 38.000 0.020 0.000 1.044 153 I HN 0.446 nan 8.210 nan 0.000 0.408 154 N N 0.782 119.476 118.700 -0.010 0.000 2.120 154 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 154 N C 1.502 177.016 175.510 0.007 0.000 1.024 154 N CA 1.559 54.605 53.050 -0.006 0.000 0.852 154 N CB -0.057 38.431 38.487 0.002 0.000 1.003 154 N HN 0.218 nan 8.380 nan 0.000 0.424 155 D N -0.437 119.977 120.400 0.024 0.000 2.097 155 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 155 D C 2.022 178.321 176.300 -0.002 0.000 0.984 155 D CA 0.831 54.852 54.000 0.036 0.000 0.826 155 D CB -0.636 40.220 40.800 0.093 0.000 0.973 155 D HN 0.327 nan 8.370 nan 0.000 0.460 156 C N 0.375 119.647 119.300 -0.047 0.000 2.413 156 C HA -0.119 4.340 4.460 -0.002 0.000 0.276 156 C C 2.676 177.641 174.990 -0.043 0.000 1.236 156 C CA 0.298 59.278 59.018 -0.063 0.000 1.735 156 C CB -0.901 26.766 27.740 -0.122 0.000 2.031 156 C HN 0.279 nan 8.230 nan 0.000 0.474 157 L N -0.073 121.122 121.223 -0.047 0.000 2.313 157 L HA 0.047 4.386 4.340 -0.002 0.000 0.214 157 L C 2.234 179.154 176.870 0.083 0.000 1.119 157 L CA 1.192 56.035 54.840 0.005 0.000 0.809 157 L CB -0.681 41.383 42.059 0.007 0.000 0.933 157 L HN 0.323 nan 8.230 nan 0.000 0.449 158 L N -0.735 120.522 121.223 0.056 0.000 2.017 158 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 158 L C 2.302 179.239 176.870 0.112 0.000 1.073 158 L CA 1.243 56.130 54.840 0.079 0.000 0.745 158 L CB -0.511 41.576 42.059 0.046 0.000 0.894 158 L HN 0.385 nan 8.230 nan 0.000 0.432 159 N N -0.251 118.486 118.700 0.061 0.000 2.188 159 N HA -0.219 4.520 4.740 -0.002 0.000 0.184 159 N C 1.429 176.939 175.510 0.000 0.000 1.018 159 N CA 1.661 54.728 53.050 0.028 0.000 0.858 159 N CB -0.188 38.304 38.487 0.009 0.000 0.989 159 N HN 0.345 nan 8.380 nan 0.000 0.426 160 D N 0.392 120.825 120.400 0.055 0.000 2.117 160 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 160 D C 1.773 178.133 176.300 0.100 0.000 0.987 160 D CA 0.729 54.785 54.000 0.092 0.000 0.829 160 D CB -0.151 40.784 40.800 0.225 0.000 0.961 160 D HN 0.123 nan 8.370 nan 0.000 0.460 161 F N 0.289 120.265 119.950 0.042 0.000 2.134 161 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 161 F C 1.937 177.753 175.800 0.028 0.000 1.097 161 F CA 0.951 58.981 58.000 0.051 0.000 1.264 161 F CB -0.426 38.605 39.000 0.051 0.000 1.001 161 F HN 0.074 nan 8.300 nan 0.000 0.479 162 L N 0.223 121.500 121.223 0.091 0.000 2.017 162 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 162 L C 2.090 178.946 176.870 -0.023 0.000 1.073 162 L CA 1.845 56.715 54.840 0.049 0.000 0.745 162 L CB -0.908 41.194 42.059 0.071 0.000 0.894 162 L HN 0.219 nan 8.230 nan 0.000 0.432 163 L N -0.165 120.933 121.223 -0.208 0.000 2.056 163 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 163 L C 2.641 179.325 176.870 -0.310 0.000 1.078 163 L CA 1.787 56.369 54.840 -0.429 0.000 0.749 163 L CB -0.714 40.693 42.059 -1.087 0.000 0.901 163 L HN 0.395 nan 8.230 nan 0.000 0.433 164 K N -0.124 120.142 120.400 -0.224 0.000 2.283 164 K HA -0.117 4.202 4.320 -0.002 0.000 0.202 164 K C 2.072 178.614 176.600 -0.097 0.000 1.048 164 K CA 1.514 57.812 56.287 0.017 0.000 0.948 164 K CB -0.341 32.216 32.500 0.095 0.000 0.742 164 K HN 0.285 nan 8.250 nan 0.000 0.458 165 S N -0.290 115.264 115.700 -0.244 0.000 2.461 165 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 165 S C 0.261 174.648 174.600 -0.354 0.000 1.005 165 S CA -0.133 57.853 58.200 -0.357 0.000 0.942 165 S CB -0.388 62.494 63.200 -0.530 0.000 0.776 165 S HN 0.445 nan 8.310 nan 0.000 0.514 166 H N 0.580 119.585 119.070 -0.109 0.000 2.615 166 H HA 0.553 5.108 4.556 -0.002 0.000 0.346 166 H C -0.239 175.079 175.328 -0.017 0.000 1.200 166 H CA -0.667 55.344 56.048 -0.062 0.000 1.264 166 H CB 0.581 30.299 29.762 -0.073 0.000 1.699 166 H HN 0.071 nan 8.280 nan 0.000 0.567 167 Q N 2.291 122.165 119.800 0.124 0.000 2.673 167 Q HA 0.258 4.597 4.340 -0.002 0.000 0.224 167 Q C -0.894 175.165 176.000 0.099 0.000 1.226 167 Q CA -0.204 55.650 55.803 0.085 0.000 1.019 167 Q CB -0.220 28.550 28.738 0.054 0.000 1.312 167 Q HN 0.472 nan 8.270 nan 0.000 0.566 168 L N -1.879 119.425 121.223 0.135 0.000 2.622 168 L HA 0.648 4.987 4.340 -0.002 0.000 0.258 168 L C -1.139 175.878 176.870 0.246 0.000 0.996 168 L CA -1.127 53.803 54.840 0.151 0.000 0.858 168 L CB 2.276 44.404 42.059 0.115 0.000 1.449 168 L HN -0.129 nan 8.230 nan 0.000 0.411 169 D N 1.326 121.864 120.400 0.230 0.000 2.264 169 D HA 0.519 5.157 4.640 -0.002 0.000 0.250 169 D C -1.310 175.286 176.300 0.494 0.000 1.113 169 D CA 0.562 54.737 54.000 0.292 0.000 0.871 169 D CB 0.955 41.860 40.800 0.175 0.000 1.167 169 D HN 0.572 nan 8.370 nan 0.000 0.447 170 Y N 0.225 120.727 120.300 0.336 0.000 2.625 170 Y HA 0.662 5.211 4.550 -0.002 0.000 0.338 170 Y C -1.353 174.491 175.900 -0.093 0.000 1.123 170 Y CA -1.102 57.137 58.100 0.232 0.000 1.046 170 Y CB 1.339 39.872 38.460 0.121 0.000 1.299 170 Y HN -0.088 nan 8.280 nan 0.000 0.464 171 K N 2.652 122.955 120.400 -0.161 0.000 2.464 171 K HA 0.536 4.855 4.320 -0.002 0.000 0.253 171 K C -1.593 175.010 176.600 0.004 0.000 0.933 171 K CA -0.604 55.474 56.287 -0.347 0.000 0.801 171 K CB 2.887 34.949 32.500 -0.730 0.000 1.271 171 K HN 0.857 nan 8.250 nan 0.000 0.430 172 I N 1.729 122.322 120.570 0.039 0.000 2.354 172 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 172 I C -0.233 175.894 176.117 0.016 0.000 0.989 172 I CA -0.821 60.520 61.300 0.069 0.000 1.188 172 I CB 1.814 39.870 38.000 0.094 0.000 1.342 172 I HN 0.529 nan 8.210 nan 0.000 0.457 173 A N 7.507 130.348 122.820 0.035 0.000 2.356 173 A HA 0.739 5.057 4.320 -0.002 0.000 0.310 173 A C -0.662 176.939 177.584 0.028 0.000 1.075 173 A CA -0.515 51.554 52.037 0.054 0.000 0.746 173 A CB 0.896 19.997 19.000 0.168 0.000 1.221 173 A HN 0.667 nan 8.150 nan 0.000 0.443 174 I N 2.174 122.735 120.570 -0.015 0.000 2.441 174 I HA 0.104 4.273 4.170 -0.002 0.000 0.287 174 I C 0.327 176.394 176.117 -0.083 0.000 1.049 174 I CA -0.391 60.851 61.300 -0.097 0.000 1.381 174 I CB 1.031 38.923 38.000 -0.181 0.000 1.409 174 I HN 0.678 nan 8.210 nan 0.000 0.523 175 N N 7.178 125.813 118.700 -0.108 0.000 2.482 175 N HA 0.143 4.882 4.740 -0.002 0.000 0.242 175 N C -1.073 174.352 175.510 -0.142 0.000 1.100 175 N CA -0.434 52.553 53.050 -0.104 0.000 0.946 175 N CB 0.415 38.816 38.487 -0.143 0.000 1.227 175 N HN 0.375 nan 8.380 nan 0.000 0.508 176 L N 3.855 124.978 121.223 -0.168 0.000 2.278 176 L HA 0.415 4.753 4.340 -0.002 0.000 0.287 176 L C -0.325 176.485 176.870 -0.101 0.000 1.072 176 L CA -0.310 54.379 54.840 -0.252 0.000 0.819 176 L CB 0.301 42.121 42.059 -0.398 0.000 1.176 176 L HN 0.263 nan 8.230 nan 0.000 0.435 177 K N 3.625 123.983 120.400 -0.071 0.000 2.185 177 K HA 0.354 4.673 4.320 -0.002 0.000 0.271 177 K C 1.135 177.746 176.600 0.018 0.000 1.013 177 K CA 0.269 56.548 56.287 -0.013 0.000 0.943 177 K CB 1.049 33.548 32.500 -0.001 0.000 0.998 177 K HN 0.776 nan 8.250 nan 0.000 0.468 178 G N 1.891 110.708 108.800 0.029 0.000 2.450 178 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.220 178 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.220 178 G C 0.815 175.746 174.900 0.052 0.000 1.130 178 G CA 0.689 45.815 45.100 0.044 0.000 0.760 178 G HN 0.676 nan 8.290 nan 0.000 0.557 179 N N 0.333 119.060 118.700 0.045 0.000 2.276 179 N HA 0.017 4.755 4.740 -0.002 0.000 0.212 179 N C 0.116 175.665 175.510 0.066 0.000 1.127 179 N CA -0.548 52.530 53.050 0.048 0.000 0.834 179 N CB -0.388 38.120 38.487 0.034 0.000 1.014 179 N HN 0.075 nan 8.380 nan 0.000 0.491 180 N N 1.153 119.907 118.700 0.089 0.000 2.402 180 N HA 0.014 4.753 4.740 -0.002 0.000 0.252 180 N C 0.239 175.853 175.510 0.173 0.000 1.118 180 N CA 0.153 53.276 53.050 0.122 0.000 0.945 180 N CB 0.740 39.296 38.487 0.114 0.000 1.147 180 N HN 0.316 nan 8.380 nan 0.000 0.495 181 T N 0.245 114.880 114.554 0.136 0.000 3.145 181 T HA 0.396 4.745 4.350 -0.002 0.000 0.255 181 T C 0.959 175.745 174.700 0.143 0.000 1.039 181 T CA 0.181 62.355 62.100 0.124 0.000 0.928 181 T CB 0.333 69.244 68.868 0.072 0.000 1.029 181 T HN 0.359 nan 8.240 nan 0.000 0.554 182 A N 0.008 122.938 122.820 0.183 0.000 2.140 182 A HA 0.445 4.764 4.320 -0.002 0.000 0.199 182 A C 1.340 179.029 177.584 0.175 0.000 1.416 182 A CA -0.247 51.880 52.037 0.150 0.000 1.018 182 A CB -0.620 18.446 19.000 0.111 0.000 1.117 182 A HN 0.363 nan 8.150 nan 0.000 0.480 183 F N 1.848 121.850 119.950 0.087 0.000 2.065 183 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 183 F C 2.122 177.913 175.800 -0.016 0.000 1.112 183 F CA 2.713 60.706 58.000 -0.013 0.000 1.212 183 F CB -0.492 38.426 39.000 -0.136 0.000 0.975 183 F HN 0.411 nan 8.300 nan 0.000 0.476 184 H N -0.827 118.218 119.070 -0.042 0.000 2.423 184 H HA -0.042 4.513 4.556 -0.002 0.000 0.297 184 H C 2.484 177.714 175.328 -0.164 0.000 1.075 184 H CA 1.588 57.545 56.048 -0.152 0.000 1.342 184 H CB -0.533 29.254 29.762 0.042 0.000 1.395 184 H HN 0.364 nan 8.280 nan 0.000 0.530 185 S N -0.626 115.096 115.700 0.036 0.000 2.503 185 S HA 0.051 4.519 4.470 -0.002 0.000 0.217 185 S C 1.637 176.215 174.600 -0.037 0.000 0.999 185 S CA 0.212 58.414 58.200 0.002 0.000 0.914 185 S CB 0.307 63.523 63.200 0.026 0.000 0.782 185 S HN 0.157 nan 8.310 nan 0.000 0.520 186 I N 1.281 121.810 120.570 -0.068 0.000 2.947 186 I HA 0.225 4.394 4.170 -0.002 0.000 0.263 186 I C 1.884 177.942 176.117 -0.097 0.000 1.130 186 I CA 0.695 61.962 61.300 -0.054 0.000 1.448 186 I CB -1.025 36.968 38.000 -0.010 0.000 1.222 186 I HN 0.293 nan 8.210 nan 0.000 0.453 187 S N 0.414 115.979 115.700 -0.224 0.000 2.599 187 S HA 0.116 4.585 4.470 -0.002 0.000 0.236 187 S C 1.723 176.104 174.600 -0.364 0.000 1.077 187 S CA -0.155 57.907 58.200 -0.230 0.000 0.906 187 S CB 0.158 63.253 63.200 -0.175 0.000 0.804 187 S HN 0.203 nan 8.310 nan 0.000 0.497 188 L N 3.373 124.162 121.223 -0.725 0.000 2.079 188 L HA 0.025 4.364 4.340 -0.002 0.000 0.210 188 L C -1.432 175.316 176.870 -0.202 0.000 1.081 188 L CA 1.889 56.392 54.840 -0.562 0.000 0.752 188 L CB -1.349 40.326 42.059 -0.639 0.000 0.896 188 L HN 0.111 nan 8.230 nan 0.000 0.433 189 P HA -0.238 nan 4.420 nan 0.000 0.216 189 P C 1.240 178.554 177.300 0.023 0.000 1.150 189 P CA 1.560 64.642 63.100 -0.029 0.000 0.837 189 P CB -0.223 31.476 31.700 -0.002 0.000 0.786 190 Y N -0.085 120.184 120.300 -0.051 0.000 2.263 190 Y HA -0.107 4.442 4.550 -0.002 0.000 0.292 190 Y C 2.077 178.003 175.900 0.043 0.000 1.130 190 Y CA 0.974 59.075 58.100 0.001 0.000 1.179 190 Y CB -0.736 37.722 38.460 -0.004 0.000 0.998 190 Y HN -0.224 nan 8.280 nan 0.000 0.532 191 I N 0.738 121.244 120.570 -0.107 0.000 2.194 191 I HA -0.323 3.845 4.170 -0.002 0.000 0.246 191 I C 2.161 178.226 176.117 -0.085 0.000 1.093 191 I CA 1.725 62.961 61.300 -0.107 0.000 1.355 191 I CB -1.258 36.731 38.000 -0.018 0.000 1.046 191 I HN 0.396 nan 8.210 nan 0.000 0.413 192 E N 0.523 120.673 120.200 -0.083 0.000 2.051 192 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 192 E C 2.438 178.984 176.600 -0.091 0.000 0.991 192 E CA 0.951 57.316 56.400 -0.057 0.000 0.799 192 E CB -0.130 29.548 29.700 -0.037 0.000 0.748 192 E HN 0.440 nan 8.360 nan 0.000 0.449 193 L N 0.185 121.319 121.223 -0.148 0.000 2.017 193 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 193 L C 2.490 179.226 176.870 -0.224 0.000 1.073 193 L CA 1.110 55.853 54.840 -0.162 0.000 0.745 193 L CB -0.482 41.516 42.059 -0.103 0.000 0.894 193 L HN 0.141 nan 8.230 nan 0.000 0.432 194 F N 1.511 121.111 119.950 -0.583 0.000 2.091 194 F HA -0.285 4.240 4.527 -0.002 0.000 0.299 194 F C 2.355 178.035 175.800 -0.200 0.000 1.103 194 F CA 1.854 59.591 58.000 -0.440 0.000 1.228 194 F CB -0.264 38.408 39.000 -0.546 0.000 0.984 194 F HN 0.128 nan 8.300 nan 0.000 0.477 195 N N -0.142 118.530 118.700 -0.048 0.000 2.244 195 N HA -0.141 4.598 4.740 -0.002 0.000 0.183 195 N C 1.983 177.408 175.510 -0.141 0.000 1.016 195 N CA 1.841 54.851 53.050 -0.067 0.000 0.866 195 N CB -1.019 37.479 38.487 0.018 0.000 0.980 195 N HN 0.534 nan 8.380 nan 0.000 0.430 196 T N -1.831 112.646 114.554 -0.130 0.000 2.977 196 T HA -0.002 4.347 4.350 -0.002 0.000 0.271 196 T C 1.622 176.237 174.700 -0.141 0.000 1.105 196 T CA 0.867 62.900 62.100 -0.112 0.000 1.116 196 T CB 0.027 68.848 68.868 -0.078 0.000 0.878 196 T HN 0.148 nan 8.240 nan 0.000 0.509 197 R N 0.118 120.485 120.500 -0.221 0.000 2.437 197 R HA 0.395 4.734 4.340 -0.002 0.000 0.257 197 R C 0.490 176.613 176.300 -0.296 0.000 0.927 197 R CA -0.130 55.838 56.100 -0.220 0.000 1.078 197 R CB 0.667 30.843 30.300 -0.207 0.000 1.161 197 R HN 0.271 nan 8.270 nan 0.000 0.529 198 S N 0.677 116.152 115.700 -0.375 0.000 2.578 198 S HA 0.134 4.603 4.470 -0.002 0.000 0.301 198 S C 0.383 174.871 174.600 -0.186 0.000 1.091 198 S CA -0.870 57.110 58.200 -0.367 0.000 1.032 198 S CB 1.014 63.852 63.200 -0.603 0.000 1.064 198 S HN 0.347 nan 8.310 nan 0.000 0.508 199 N N 2.443 121.069 118.700 -0.124 0.000 2.398 199 N HA 0.113 4.852 4.740 -0.002 0.000 0.188 199 N C -0.356 175.104 175.510 -0.082 0.000 1.122 199 N CA 0.105 53.106 53.050 -0.082 0.000 0.866 199 N CB -0.105 38.349 38.487 -0.054 0.000 0.970 199 N HN 0.360 nan 8.380 nan 0.000 0.462 200 N N 0.641 119.289 118.700 -0.085 0.000 2.621 200 N HA 0.302 5.041 4.740 -0.002 0.000 0.271 200 N C -3.124 172.376 175.510 -0.017 0.000 1.181 200 N CA -1.467 51.520 53.050 -0.105 0.000 0.805 200 N CB 1.758 40.123 38.487 -0.204 0.000 1.351 200 N HN -0.007 nan 8.380 nan 0.000 0.539 201 P HA 0.364 nan 4.420 nan 0.000 0.279 201 P C -0.115 177.231 177.300 0.075 0.000 1.252 201 P CA -0.394 62.748 63.100 0.069 0.000 0.811 201 P CB 1.566 33.270 31.700 0.008 0.000 1.035 202 I N 1.641 122.295 120.570 0.139 0.000 2.416 202 I HA 0.133 4.302 4.170 -0.002 0.000 0.288 202 I C 1.009 177.142 176.117 0.026 0.000 1.051 202 I CA -0.520 60.810 61.300 0.050 0.000 1.375 202 I CB 0.993 38.990 38.000 -0.004 0.000 1.407 202 I HN 0.157 nan 8.210 nan 0.000 0.516 203 V N 5.006 124.917 119.914 -0.004 0.000 3.093 203 V HA 0.582 4.700 4.120 -0.002 0.000 0.320 203 V C -0.312 175.779 176.094 -0.005 0.000 1.093 203 V CA -0.846 61.445 62.300 -0.015 0.000 1.016 203 V CB 1.935 33.723 31.823 -0.059 0.000 1.096 203 V HN 0.434 nan 8.190 nan 0.000 0.452 204 I N 2.038 122.598 120.570 -0.017 0.000 2.321 204 I HA 0.328 4.497 4.170 -0.002 0.000 0.291 204 I C 0.703 176.800 176.117 -0.033 0.000 0.998 204 I CA -0.093 61.186 61.300 -0.037 0.000 1.227 204 I CB 0.981 38.950 38.000 -0.051 0.000 1.368 204 I HN 0.755 nan 8.210 nan 0.000 0.466 205 F N 4.454 124.336 119.950 -0.113 0.000 2.087 205 F HA -0.329 4.197 4.527 -0.002 0.000 0.299 205 F C 2.148 177.887 175.800 -0.101 0.000 1.100 205 F CA 1.940 59.880 58.000 -0.100 0.000 1.226 205 F CB 0.100 39.046 39.000 -0.090 0.000 0.983 205 F HN 0.540 nan 8.300 nan 0.000 0.479 206 Q N 0.008 119.782 119.800 -0.044 0.000 2.291 206 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 206 Q C 1.871 177.766 176.000 -0.175 0.000 0.976 206 Q CA 1.508 57.253 55.803 -0.096 0.000 0.875 206 Q CB -0.329 28.421 28.738 0.020 0.000 0.927 206 Q HN 0.603 nan 8.270 nan 0.000 0.450 207 Q N -1.402 118.300 119.800 -0.163 0.000 2.360 207 Q HA 0.188 4.527 4.340 -0.002 0.000 0.202 207 Q C 0.298 176.176 176.000 -0.203 0.000 0.915 207 Q CA 0.293 56.014 55.803 -0.136 0.000 0.943 207 Q CB 0.785 29.482 28.738 -0.068 0.000 1.064 207 Q HN 0.072 nan 8.270 nan 0.000 0.511 208 S N -0.270 115.230 115.700 -0.333 0.000 2.855 208 S HA 0.223 4.692 4.470 -0.002 0.000 0.249 208 S C 1.058 175.377 174.600 -0.469 0.000 1.033 208 S CA -0.237 57.764 58.200 -0.331 0.000 1.038 208 S CB 0.416 63.453 63.200 -0.272 0.000 0.960 208 S HN 0.225 nan 8.310 nan 0.000 0.548 209 L N 1.515 122.362 121.223 -0.626 0.000 2.012 209 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 209 L C 2.544 179.015 176.870 -0.665 0.000 1.073 209 L CA 1.484 55.816 54.840 -0.845 0.000 0.748 209 L CB -0.307 40.985 42.059 -1.277 0.000 0.891 209 L HN 0.292 nan 8.230 nan 0.000 0.431 210 K N -0.087 120.049 120.400 -0.440 0.000 2.057 210 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 210 K C 2.027 178.599 176.600 -0.046 0.000 1.050 210 K CA 1.211 57.450 56.287 -0.080 0.000 0.935 210 K CB 0.024 32.533 32.500 0.015 0.000 0.715 210 K HN 0.039 nan 8.250 nan 0.000 0.439 211 V N 1.938 121.796 119.914 -0.094 0.000 2.343 211 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 211 V C 1.682 177.774 176.094 -0.004 0.000 1.051 211 V CA 1.228 63.499 62.300 -0.048 0.000 1.036 211 V CB -0.288 31.484 31.823 -0.084 0.000 0.654 211 V HN 0.230 nan 8.190 nan 0.000 0.451 215 F N 3.999 123.924 119.950 -0.042 0.000 2.069 215 F HA 0.177 4.702 4.527 -0.003 0.000 0.298 215 F C 2.287 178.064 175.800 -0.039 0.000 1.113 215 F CA 2.456 60.434 58.000 -0.036 0.000 1.214 215 F CB -0.797 38.188 39.000 -0.026 0.000 0.978 215 F HN 0.335 nan 8.300 nan 0.000 0.474 216 A N 0.306 123.037 122.820 -0.148 0.000 1.972 216 A HA -0.093 4.225 4.320 -0.002 0.000 0.219 216 A C 2.166 179.547 177.584 -0.340 0.000 1.169 216 A CA 1.823 53.711 52.037 -0.248 0.000 0.635 216 A CB -1.025 17.957 19.000 -0.030 0.000 0.810 216 A HN 0.525 nan 8.150 nan 0.000 0.446 217 L N -1.214 119.789 121.223 -0.367 0.000 2.585 217 L HA 0.122 4.461 4.340 -0.002 0.000 0.226 217 L C 1.235 177.745 176.870 -0.599 0.000 1.113 217 L CA -0.205 54.212 54.840 -0.705 0.000 0.876 217 L CB -0.217 41.603 42.059 -0.399 0.000 1.072 217 L HN 0.310 nan 8.230 nan 0.000 0.468 218 K N 0.000 120.215 120.400 -0.308 0.000 2.780 218 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 218 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 218 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543